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PUBCHEM-ZINC04382149

 MMsINC code: MMs03118170
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)N(CCC)CCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C25H33N3O3/c1-6-9-27(10-7-2)25(29)16-22(19-13-20(30-4)15-21(14-19)31-5)23-17-26-24-12-18(3)8-11-28(23)24/h8,11-15,17,22H,6-7,9-10,16H2,1-5H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -3.88375  SlogP: 4.9585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176577  Sterimol/B1: 2.63697  Sterimol/B2: 6.92364  Sterimol/B3: 7.00169
  Sterimol/B4: 7.92454  Sterimol/L: 17.5932 
 
 Surface and Volume Properties
  Accessible surface: 758.63  Positive charged surface: 557.997  Negative charged surface: 200.633  Volume: 436.625
  Hydrophobic surface: 656.251  Hydrophilic surface: 102.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.